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Molecule
3-Methoxy-2-Propenenitrile
CAS: 60838-50-8 · C4H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60838-50-8
- Molecular Formula
- C4H5NO
- Molecular Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
60838-50-8
SMILES
COC=CC#N
InChI Key
IPCRTSDORDQHRO-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
Names and Synonyms
- 3-Methoxy-2-Propenenitrile Systematic Name
- 2-Propenenitrile, 3-methoxy- Synonym
- Acrylonitrile, 3-methoxy- Synonym
- 3-Methoxy-2-propenenitrile Synonym
- 3-Methoxyacrylonitrile Synonym
- β-Methoxyacrylonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.09000000000002 g/mol | RDKit | |
| InChI Key | InChIKey=IPCRTSDORDQHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Canonical SMILES | N#CC=COC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3 | CAS Common Chemistry |
| Name | 3-Methoxy-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 0.67008 | RDKit |
| 0.6701 | RDKit | |
| Molar Refractivity | 21.761999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 83.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 83.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO.
